4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid

C17H18Cl2N6O3 — CID 87244928

IUPAC4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCOc3c(Nc4ccc(Cl)nc4Cl)ncnc32)CC1
InChIInChI=1S/C17H18Cl2N6O3/c18-12-2-1-11(14(19)23-12)22-15-13-16(21-9-20-15)25(7-8-28-13)10-3-5-24(6-4-10)17(26)27/h1-2,9-10H,3-8H2,(H,26,27)(H,20,21,22)
InChIKeyKUKGCMVMNGHMJQ-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.26
Rot. Bonds3

About 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid

4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid (PubChem CID 87244928) has the molecular formula C17H18Cl2N6O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
PubChem CID87244928
Molecular FormulaC17H18Cl2N6O3
Molecular Weight425.28 g/mol
Exact Mass424.08
IUPAC Name4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCOc3c(Nc4ccc(Cl)nc4Cl)ncnc32)CC1
InChIInChI=1S/C17H18Cl2N6O3/c18-12-2-1-11(14(19)23-12)22-15-13-16(21-9-20-15)25(7-8-28-13)10-3-5-24(6-4-10)17(26)27/h1-2,9-10H,3-8H2,(H,26,27)(H,20,21,22)
InChIKeyKUKGCMVMNGHMJQ-UHFFFAOYSA-N
XLogP3.26
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid (CID 87244928) is 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CCOc3c(Nc4ccc(Cl)nc4Cl)ncnc32)CC1.
What is the InChIKey of 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
The InChIKey is KUKGCMVMNGHMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3/c18-12-2-1-11(14(19)23-12)22-15-13-16(21-9-20-15)25(7-8-28-13)10-3-5-24(6-4-10)17(26)27/h1-2,9-10H,3-8H2,(H,26,27)(H,20,21,22).
What are the key properties of 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid?
4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid has a molecular weight of 425.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87244928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).